(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid

C31H41N5O6S — CID 513760

About (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid (PubChem CID 513760) has the molecular formula C31H41N5O6S and a molecular weight of 611.77 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid
• PubChem CID: 513760
• Molecular Formula: C31H41N5O6S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.28
• IUPAC Name: (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid
• SMILES: COc1ccc(CN(Cc2ccncc2)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C31H41N5O6S/c1-23(2)20-36(43(40,41)28-13-9-26(32)10-14-28)29(30(37)38)6-4-5-17-34-31(39)35(22-25-15-18-33-19-16-25)21-24-7-11-27(42-3)12-8-24/h7-16,18-19,23,29H,4-6,17,20-22,32H2,1-3H3,(H,34,39)(H,37,38)/t29-/m0/s1
• InChIKey: UYNLNUKVPCOIQP-LJAQVGFWSA-N
• XLogP: 4.35
• TPSA: 155.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid (CID 513760) is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid is COc1ccc(CN(Cc2ccncc2)C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1.

What is the InChIKey of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid?

The InChIKey is UYNLNUKVPCOIQP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-23(2)20-36(43(40,41)28-13-9-26(32)10-14-28)29(30(37)38)6-4-5-17-34-31(39)35(22-25-15-18-33-19-16-25)21-24-7-11-27(42-3)12-8-24/h7-16,18-19,23,29H,4-6,17,20-22,32H2,1-3H3,(H,34,39)(H,37,38)/t29-/m0/s1.

What are the key properties of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid?

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid has a molecular weight of 611.77 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(4-methoxyphenyl)methyl-(pyridin-4-ylmethyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 513760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).